using the density functional theory (dft) level by means of 3-21g, 6-31g and 6-31+g (d) basissets, the structural optimization of isolated pyrazole and pyrazoline was done in the gas phase. then,the calculation about the solvent effect on the stability energies of pyrazole and pyrazoline wasperformed for the ten solvents using pcm model method at b3lyp/6-31+g(d) and then the dielectriceffects o...

the solubility of cdf2 in the mixed solvent (water(1)+ethanol(2)) with mass fraction, w1 = 0.9,was determined by using solvent evaporating method in the presence of various concentrations(0.100, 0.200, 0.300, 0.400, 0.500, 0.600, 0.800 and 1.500 mo1.1)) of naci at 25°c. the values ofsolubility and solubility product constant of cdf2 in the mixed solvent were evaluated at zero ionicstrength upon...

Discrete nature of water plays critical role in protein folding and thermodynamics. Explicit all-atom modeling of solvent severely limits the length and time scales of molecular dynamics simulations of protein. In this project, we evaluated accuracy and computational efficiency of four different solvent models, all-atom solvent models ( SPC/E and TIP3P ), Generalized Born Implicit Solvent, and ...

The solvent evaporation method on the structural changes and surface chemistry of the cathode and the effect of electrochemical performance of Li1.0Ni0.8Co0.15Mn0.05O2 (NCM) has been investigated. After dissolving of Li residuals using minimum content of solvent in order to minimize the damage of pristine material and the evaporation time, the solvent was evaporated without filtering and remain...

conclusions in this study, we isolated b. licheniformis producing an organic solvent-stable protease from oil-contaminated soil. the protease was stable and active in various organic solvents. by purification, the protease could be used as a biocatalyst for organic solvent-based enzymatic synthesis. results according to 16srdna sequencing, strain isa9 was identified as a new strain of bacillus ...

In this work, the solubilities of pharmaceutical cocrystals in solvent/anti-solvent systems were predicted using PC-SAFT in order to increase the efficiency of cocrystal formation processes. Modeling results and experimental data were compared for the cocrystal system nicotinamide/succinic acid (2:1) in the solvent/anti-solvent mixtures ethanol/water, ethanol/acetonitrile and ethanol/ethyl acet...

The global production and consumption of plastics have continued to increase. Plastics degrade slowly, causing persistent environmental pollution Developed waste plastic recycling methods are discussed in this report, with a focus on the dissolution/reprecipitation technique restore low-density polyethene (LDPE) wastes. Aspen HYSYS is used simulate LDPE. Turpentine/petroleum ether (TURP/PetE) c...

an ultrasound-assisted surfactant-enhanced emulsification microextra- ction (uaseme) coupled with high performance liquid chromatography-diode array detection has been developed for the extraction and determination of thiopental in serum and urine samples. a simple microextraction method based on emulsification of organic extraction solvent in aqueous sample using an ionic surfactant and withou...

phthalocyanine complexes of cu, co, ni, fe, zn, pd, pt and ru have been synthesized from reaction between phthalonitrile and proper metal salts upon exposure to microwave irradiation under solvent-free conditions and considerably reduced reaction times.

Solvent effects on polymer dynamics and structure are investigated using a mesoscopic solvent model that accounts for hydrodynamic interactions among the polymer beads. The simulation method combines molecular dynamics of the polymer chain, interacting with the solvent molecules through intermolecular forces, with mesoscopic multiparticle collision dynamics for the solvent molecules. Changes in...